. Author manuscript; available in PMC: 2015 Jul 20.

Published in final edited form as: Chem Rev. 2015 Jan 21;115(4):1702–1724. doi: 10.1021/cr500495x

Table 5.

His pK values of liganded Hb A determined by NMR and calculated from the crystal structure using minimized WHATIF structures, and deviations (numbers in parentheses) of the calculated values from the experimental values.

Subunit	ResID	NMR	2DN3	1HHO(R)	1BBB(R2)	1MKO(RR2)	1YZI(R3)
α	20	7.08	7.15 [0.07]	7.18 [0.10]	7.05 [0.03]	7.18 [0.10]	7.03 [0.05]
α	45	6.12	5.99 [0.14]	5.86 [0.26]	6.14 [0.02]	6.24 [0.12]	6.46 [0.34]
α	50	6.90	7.05 [0.15]	7.04 [0.14]	7.40 [0.50]	7.28 [0.38]	7.26 [0.36]
α	58		3.88	3.55	5.00	4.40	5.04
α	72	7.27	6.76 [0.51]	6.58 [0.69]	6.68 [0.59]	6.82 [0.45]	6.72 [0.55]
α	87		3.71	3.16	3.69	3.09	3.01
α	89	6.25	5.91 [0.34]	5.92 [0.33]	7.12 [0.87]	5.80 [0.45]	5.67 [0.59]
α	103		3.17	2.79	3.99	2.41	3.94
α	112	7.53	7.20 [0.33]	5.80 [1.73]	6.24 [1.29]	6.66 [0.87]	6.22 [1.32]
α	122		0.79	1.04	0.77	0.19	1.34
β	2	6.39	5.78 [0.61]	5.84 [0.55]	5.93 [0.46]	5.99 [0.40]	6.77 [0.38]
β	63		5.89	5.70	6.43	5.69	5.62
β	77	7.79	7.50 [0.29]	7.33 [0.46]	7.14 [0.65]	7.39 [0.40]	6.25 [1.54]
β	92		4.58	4.30	3.53	4.21	5.25
β	97	7.75	6.85 [0.90]	7.01 [0.74]	6.77 [0.98]	6.77 [0.98]	7.62 [0.13]
β	116	6.13	6.12 [0.01]	6.33 [0.20]	6.73 [0.60]	6.81 [0.68]	7.16 [1.03]
β	117	6.39	6.35 [0.04]	6.05 [0.34]	5.87 [0.52]	6.21 [0.18]	6.80 [0.41]
β	143	5.57	5.08 [0.49]	4.75 [0.82]	5.43 [0.14]	4.89 [0.68]	2.29 [3.28]
β	146	6.42	6.45 [0.03]	2.24 [4.18]	1.30 [5.12]	5.31 [1.11]	4.58 [1.84]
Max error			[0.90]	[4.18]	[5.12]	[1.11]	[3.28]
Ave. error			[0.30]	[0.81]	[0.91]	[0.52]	[0.91